2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione

C28H48O3 — CID 70401552

IUPAC2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C28H48O3/c29-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-25-27(30)22-23-28(26)31/h22-23,25,29H,1-21,24H2
InChIKeyLLEYSDUVQWEVNR-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.81
Rot. Bonds22

About 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione

2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70401552) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70401552
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCCCO)=C1
InChIInChI=1S/C28H48O3/c29-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-25-27(30)22-23-28(26)31/h22-23,25,29H,1-21,24H2
InChIKeyLLEYSDUVQWEVNR-UHFFFAOYSA-N
XLogP7.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

CID 56945328
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CID 13964640
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CID 44302161
CID 44302161
CID 13025396
CID 13025396
CID 9976840
CID 9976840
CID 10384812
CID 10384812
CID 10427857
CID 10427857
CID 21576554
CID 21576554
CID 140034682
CID 140034682
CID 44410023
CID 44410023
CID 171118723
CID 171118723
CID 171118777
CID 171118777

Frequently Asked Questions

What is the IUPAC name of 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione (CID 70401552) is 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCCCCCCCCCCCCCCCCCO)=C1.
What is the InChIKey of 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LLEYSDUVQWEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c29-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-25-27(30)22-23-28(26)31/h22-23,25,29H,1-21,24H2.
What are the key properties of 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione?
2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 432.69 g/mol, XLogP of 7.81, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-hydroxydocosyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70401552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).